1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C27H25ClF3N5O — CID 122457970

IUPAC1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C27H25ClF3N5O/c1-17-23-24(28)22(26(37)33-20-9-7-19(8-10-20)27(29,30)31)15-32-25(23)36(34-17)21-11-13-35(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,33,37)
InChIKeyIJYILIYTESWHKY-UHFFFAOYSA-N
MW527.98 g/mol
LogP6.50
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457970) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457970
Molecular FormulaC27H25ClF3N5O
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C27H25ClF3N5O/c1-17-23-24(28)22(26(37)33-20-9-7-19(8-10-20)27(29,30)31)15-32-25(23)36(34-17)21-11-13-35(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,33,37)
InChIKeyIJYILIYTESWHKY-UHFFFAOYSA-N
XLogP6.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457970) is 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is IJYILIYTESWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-17-23-24(28)22(26(37)33-20-9-7-19(8-10-20)27(29,30)31)15-32-25(23)36(34-17)21-11-13-35(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,33,37).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).